1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

C14H26N4OS — CID 111079669

IUPAC1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESC=C(C)CN/C(N)=N/CC1(N2CCOCC2)CCSC1
InChIInChI=1S/C14H26N4OS/c1-12(2)9-16-13(15)17-10-14(3-8-20-11-14)18-4-6-19-7-5-18/h1,3-11H2,2H3,(H3,15,16,17)
InChIKeyKDDMVCYYRXSFDS-UHFFFAOYSA-N
MW298.46 g/mol
LogP0.67
Rot. Bonds5

About 1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (PubChem CID 111079669) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
PubChem CID111079669
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESC=C(C)CN/C(N)=N/CC1(N2CCOCC2)CCSC1
InChIInChI=1S/C14H26N4OS/c1-12(2)9-16-13(15)17-10-14(3-8-20-11-14)18-4-6-19-7-5-18/h1,3-11H2,2H3,(H3,15,16,17)
InChIKeyKDDMVCYYRXSFDS-UHFFFAOYSA-N
XLogP0.67
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylprop-2-enyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111811622
2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 119152246
N'-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]piperidine-1-carboximidamide
CID 97311105
1-ethyl-3-(2-methylpropyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111179588
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110943172
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110943171
N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109487747
2-amino-2-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]propanamide
CID 119862763
N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927900
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110939275
1-(2-methylprop-2-enyl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662776
1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111159222

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (CID 111079669) is 1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is C=C(C)CN/C(N)=N/CC1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The InChIKey is KDDMVCYYRXSFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-12(2)9-16-13(15)17-10-14(3-8-20-11-14)18-4-6-19-7-5-18/h1,3-11H2,2H3,(H3,15,16,17).
What are the key properties of 1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine has a molecular weight of 298.46 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111079669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).